Information card for entry 2218277

Structure parameters

• Chemical name: dicyclohexylamonium 2-methoxybenzoate
• Formula: C20 H31 N O3
• Calculated formula: C20 H31 N O3
• SMILES: [O-]C(=O)c1ccccc1OC.[NH2+](C1CCCCC1)C1CCCCC1
• Title of publication: Dicyclohexylammonium 2-methoxybenzoate
• Authors of publication: Judaš, Nenad; Portada, Tomislav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o774 - o775
• a: 9.2798 ± 0.0005 Å
• b: 17.7978 ± 0.0009 Å
• c: 12.1513 ± 0.0007 Å
• α: 90°
• β: 104.72 ± 0.005°
• γ: 90°
• Cell volume: 1941.04 ± 0.19 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Cell measurement pressure: 101 ± 1 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes